(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone

C18H22FN3O — CID 154867595

IUPAC(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(F)c1C(=O)N1CCC(Cc2ccccc2)C1C
InChIInChI=1S/C18H22FN3O/c1-12-16(17(19)21(3)20-12)18(23)22-10-9-15(13(22)2)11-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3
InChIKeyZWHFAWYYXQMJLI-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds3

About (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone

(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 154867595) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone
PubChem CID154867595
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(F)c1C(=O)N1CCC(Cc2ccccc2)C1C
InChIInChI=1S/C18H22FN3O/c1-12-16(17(19)21(3)20-12)18(23)22-10-9-15(13(22)2)11-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3
InChIKeyZWHFAWYYXQMJLI-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminophenyl)-(3-benzyl-2-methylpyrrolidin-1-yl)methanone
CID 119806935
(5-fluoro-1,3-dimethylpyrazol-4-yl)-[2-(2-methylphenyl)piperidin-1-yl]methanone
CID 56966810
(2S)-2-amino-1-[(2R,3S)-3-benzyl-2-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 125134108
(3-benzyl-2-methylpyrrolidin-1-yl)-morpholin-3-ylmethanone
CID 119806905
3-[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130836
3-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130835
3-[(2S,3S)-3-benzyl-2-methylpyrrolidin-1-yl]propanoic acid
CID 125130834
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
CID 125130829
[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 125134096
[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 126816311
(4-benzylsulfonylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 119105558

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone (CID 154867595) is (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)c(F)c1C(=O)N1CCC(Cc2ccccc2)C1C.
What is the InChIKey of (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is ZWHFAWYYXQMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-16(17(19)21(3)20-12)18(23)22-10-9-15(13(22)2)11-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3.
What are the key properties of (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone?
(3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 315.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-methylpyrrolidin-1-yl)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 154867595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).